(2S,4aR)-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-thiol

C17H30S — CID 118894081

IUPAC(2S,4aR)-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-thiol
SMILESCC(C)C1CC=C2C[C@@H](S)CC[C@]2(C)C1C(C)C
InChIInChI=1S/C17H30S/c1-11(2)15-7-6-13-10-14(18)8-9-17(13,5)16(15)12(3)4/h6,11-12,14-16,18H,7-10H2,1-5H3/t14-,15?,16?,17-/m0/s1
InChIKeyIFPUPBJKNJTXKA-OTBWCIGPSA-N
MW266.49 g/mol
LogP5.35
Rot. Bonds2

About (2S,4aR)-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-thiol

(2S,4aR)-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-thiol (PubChem CID 118894081) has the molecular formula C17H30S and a molecular weight of 266.49 g/mol. Its IUPAC name is (2S,4aR)-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-thiol.

Molecular Properties

Compound Name(2S,4aR)-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-thiol
PubChem CID118894081
Molecular FormulaC17H30S
Molecular Weight266.49 g/mol
Exact Mass266.21
IUPAC Name(2S,4aR)-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-thiol
SMILESCC(C)C1CC=C2C[C@@H](S)CC[C@]2(C)C1C(C)C
InChIInChI=1S/C17H30S/c1-11(2)15-7-6-13-10-14(18)8-9-17(13,5)16(15)12(3)4/h6,11-12,14-16,18H,7-10H2,1-5H3/t14-,15?,16?,17-/m0/s1
InChIKeyIFPUPBJKNJTXKA-OTBWCIGPSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.49
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S,4aR)-2-fluoro-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 59842318
10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol
CID 142465288
(2S,4aR)-4a,6-dimethyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carbonitrile
CID 130177789
methyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate
CID 130177790
10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol;2-methylpropane
CID 145350765
(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol
CID 124784593
ethyl (2S,4aR)-6-ethyl-4a-methyl-5-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate
CID 130177852
(3S,10R,13R,17R)-3,10,13-trimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 59891595
3-methyl-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde
CID 101489357
1,1-dimethyl-3,4-di(propan-2-yl)cycloheptane
CID 166560829
(3S,8S,9S,10R,13S,14S,16R,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 162845896
(2S,4aR,5S,6R)-4a,5,6-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
CID 118313906

Frequently Asked Questions

What is the IUPAC name of (2S,4aR)-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-thiol?
The IUPAC name of (2S,4aR)-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-thiol (CID 118894081) is (2S,4aR)-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-thiol.
What is the SMILES notation for (2S,4aR)-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-thiol?
The canonical SMILES for (2S,4aR)-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-thiol is CC(C)C1CC=C2C[C@@H](S)CC[C@]2(C)C1C(C)C.
What is the InChIKey of (2S,4aR)-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-thiol?
The InChIKey is IFPUPBJKNJTXKA-OTBWCIGPSA-N. The full InChI is InChI=1S/C17H30S/c1-11(2)15-7-6-13-10-14(18)8-9-17(13,5)16(15)12(3)4/h6,11-12,14-16,18H,7-10H2,1-5H3/t14-,15?,16?,17-/m0/s1.
What are the key properties of (2S,4aR)-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-thiol?
(2S,4aR)-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-thiol has a molecular weight of 266.49 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR)-4a-methyl-5,6-di(propan-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-thiol is sourced from PubChem (CID 118894081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).