(2R,5R,6S,8R)-2-isothiocyanato-2,8-dimethyl-5-propan-2-yltricyclo[4.3.1.03,8]decane

C16H25NS — CID 163107294

IUPAC(2R,5R,6S,8R)-2-isothiocyanato-2,8-dimethyl-5-propan-2-yltricyclo[4.3.1.03,8]decane
SMILESCC(C)[C@H]1CC2[C@@]3(C)CC(C[C@H]1C3)[C@@]2(C)N=C=S
InChIInChI=1S/C16H25NS/c1-10(2)13-6-14-15(3)7-11(13)5-12(8-15)16(14,4)17-9-18/h10-14H,5-8H2,1-4H3/t11-,12?,13+,14?,15+,16+/m0/s1
InChIKeyAVMLHJRYPDWKHX-RTJDYLFVSA-N
MW263.45 g/mol
LogP4.58
Rot. Bonds2

About (2R,5R,6S,8R)-2-isothiocyanato-2,8-dimethyl-5-propan-2-yltricyclo[4.3.1.03,8]decane

(2R,5R,6S,8R)-2-isothiocyanato-2,8-dimethyl-5-propan-2-yltricyclo[4.3.1.03,8]decane (PubChem CID 163107294) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is (2R,5R,6S,8R)-2-isothiocyanato-2,8-dimethyl-5-propan-2-yltricyclo[4.3.1.03,8]decane.

Molecular Properties

Compound Name(2R,5R,6S,8R)-2-isothiocyanato-2,8-dimethyl-5-propan-2-yltricyclo[4.3.1.03,8]decane
PubChem CID163107294
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name(2R,5R,6S,8R)-2-isothiocyanato-2,8-dimethyl-5-propan-2-yltricyclo[4.3.1.03,8]decane
SMILESCC(C)[C@H]1CC2[C@@]3(C)CC(C[C@H]1C3)[C@@]2(C)N=C=S
InChIInChI=1S/C16H25NS/c1-10(2)13-6-14-15(3)7-11(13)5-12(8-15)16(14,4)17-9-18/h10-14H,5-8H2,1-4H3/t11-,12?,13+,14?,15+,16+/m0/s1
InChIKeyAVMLHJRYPDWKHX-RTJDYLFVSA-N
XLogP4.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2R,5R,6S,8R)-2-isothiocyanato-2,8-dimethyl-5-propan-2-yltricyclo[4.3.1.03,8]decane with MolForge

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Launch Full Analysis

Related Compounds

N-[(5S,8R)-2,8-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,8]decanyl]formamide
CID 10014969
CID 135011175
CID 135011175
(1S,4S)-2,5-di(propan-2-yl)bicyclo[2.2.1]heptane
CID 153291297
(1S,2S,5S,6S,8S,9R,11S)-5-isothiocyanato-5,9-dimethyl-2-propan-2-yl-10-oxatricyclo[6.2.1.01,6]undecane-9,11-diol
CID 163028802
(1S,4S,4aS,8aS)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 100637115
2,5-di(propan-2-yl)bicyclo[2.2.2]octane
CID 140828495
8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 56661048
(1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 140665995
2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 59658228
(2R,4S)-2-propan-2-ylbicyclo[2.2.1]heptane
CID 58921505
1-methyl-1-(2-propan-2-ylcyclopropyl)cyclopropane
CID 123525117
1-isothiocyanato-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
CID 139815055

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6S,8R)-2-isothiocyanato-2,8-dimethyl-5-propan-2-yltricyclo[4.3.1.03,8]decane?
The IUPAC name of (2R,5R,6S,8R)-2-isothiocyanato-2,8-dimethyl-5-propan-2-yltricyclo[4.3.1.03,8]decane (CID 163107294) is (2R,5R,6S,8R)-2-isothiocyanato-2,8-dimethyl-5-propan-2-yltricyclo[4.3.1.03,8]decane.
What is the SMILES notation for (2R,5R,6S,8R)-2-isothiocyanato-2,8-dimethyl-5-propan-2-yltricyclo[4.3.1.03,8]decane?
The canonical SMILES for (2R,5R,6S,8R)-2-isothiocyanato-2,8-dimethyl-5-propan-2-yltricyclo[4.3.1.03,8]decane is CC(C)[C@H]1CC2[C@@]3(C)CC(C[C@H]1C3)[C@@]2(C)N=C=S.
What is the InChIKey of (2R,5R,6S,8R)-2-isothiocyanato-2,8-dimethyl-5-propan-2-yltricyclo[4.3.1.03,8]decane?
The InChIKey is AVMLHJRYPDWKHX-RTJDYLFVSA-N. The full InChI is InChI=1S/C16H25NS/c1-10(2)13-6-14-15(3)7-11(13)5-12(8-15)16(14,4)17-9-18/h10-14H,5-8H2,1-4H3/t11-,12?,13+,14?,15+,16+/m0/s1.
What are the key properties of (2R,5R,6S,8R)-2-isothiocyanato-2,8-dimethyl-5-propan-2-yltricyclo[4.3.1.03,8]decane?
(2R,5R,6S,8R)-2-isothiocyanato-2,8-dimethyl-5-propan-2-yltricyclo[4.3.1.03,8]decane has a molecular weight of 263.45 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6S,8R)-2-isothiocyanato-2,8-dimethyl-5-propan-2-yltricyclo[4.3.1.03,8]decane is sourced from PubChem (CID 163107294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).