(1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-thiol

C15H26S — CID 44566866

IUPAC(1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-thiol
SMILESCC1=C[C@@H]2[C@@H](CC1)[C@](C)(S)CC[C@H]2C(C)C
InChIInChI=1S/C15H26S/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15+/m0/s1
InChIKeyNHIPRVZTDBRCSA-BYNSBNAKSA-N
MW238.44 g/mol
LogP4.71
Rot. Bonds1

About (1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-thiol

(1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-thiol (PubChem CID 44566866) has the molecular formula C15H26S and a molecular weight of 238.44 g/mol. Its IUPAC name is (1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-thiol.

Molecular Properties

Compound Name(1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-thiol
PubChem CID44566866
Molecular FormulaC15H26S
Molecular Weight238.44 g/mol
Exact Mass238.18
IUPAC Name(1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-thiol
SMILESCC1=C[C@@H]2[C@@H](CC1)[C@](C)(S)CC[C@H]2C(C)C
InChIInChI=1S/C15H26S/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15+/m0/s1
InChIKeyNHIPRVZTDBRCSA-BYNSBNAKSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.44
LogP ≤ 54.71
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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Frequently Asked Questions

What is the IUPAC name of (1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-thiol?
The IUPAC name of (1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-thiol (CID 44566866) is (1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-thiol.
What is the SMILES notation for (1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-thiol?
The canonical SMILES for (1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-thiol is CC1=C[C@@H]2[C@@H](CC1)[C@](C)(S)CC[C@H]2C(C)C.
What is the InChIKey of (1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-thiol?
The InChIKey is NHIPRVZTDBRCSA-BYNSBNAKSA-N. The full InChI is InChI=1S/C15H26S/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15+/m0/s1.
What are the key properties of (1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-thiol?
(1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-thiol has a molecular weight of 238.44 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-thiol is sourced from PubChem (CID 44566866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).