(1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane

C12H28S3 — CID 157194003

IUPAC(1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane
SMILESCC(C)[C@H]1CC[C@H]2C[C@@H]1C2(C)C.S.S.S
InChIInChI=1S/C12H22.3H2S/c1-8(2)10-6-5-9-7-11(10)12(9,3)4;;;/h8-11H,5-7H2,1-4H3;3*1H2/t9-,10+,11-;;;/m0.../s1
InChIKeyAQAIUUNMUQHKHM-ADJGASJRSA-N
MW268.56 g/mol
LogP4.05
Rot. Bonds1

About (1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane

(1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane (PubChem CID 157194003) has the molecular formula C12H28S3 and a molecular weight of 268.56 g/mol. Its IUPAC name is (1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane.

Molecular Properties

Compound Name(1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane
PubChem CID157194003
Molecular FormulaC12H28S3
Molecular Weight268.56 g/mol
Exact Mass268.14
IUPAC Name(1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane
SMILESCC(C)[C@H]1CC[C@H]2C[C@@H]1C2(C)C.S.S.S
InChIInChI=1S/C12H22.3H2S/c1-8(2)10-6-5-9-7-11(10)12(9,3)4;;;/h8-11H,5-7H2,1-4H3;3*1H2/t9-,10+,11-;;;/m0.../s1
InChIKeyAQAIUUNMUQHKHM-ADJGASJRSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.56
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 59658228
(1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 140665995
azane;(5R)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 143055597
(1S,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 6429433
3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-2-methylpropanal
CID 142458496
(1S,2R,3R,5S)-6,6-dimethyl-2,3-di(propan-2-yl)bicyclo[3.1.1]heptane;(1S,2S,3S,4R)-2,3-di(propan-2-yl)bicyclo[2.2.1]heptane;ethane;propane;yttrium
CID 161036443
2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)pent-4-en-1-ol
CID 22914090
ethane;(1R,2R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 142979197
ethane;(2R,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 142979252
(1R,2R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol
CID 11263535
1-N,2-N-bis[[(1S,2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]propane-1,2-diamine;sulfane
CID 160581342
3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 58451645

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane?
The IUPAC name of (1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane (CID 157194003) is (1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane.
What is the SMILES notation for (1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane?
The canonical SMILES for (1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane is CC(C)[C@H]1CC[C@H]2C[C@@H]1C2(C)C.S.S.S.
What is the InChIKey of (1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane?
The InChIKey is AQAIUUNMUQHKHM-ADJGASJRSA-N. The full InChI is InChI=1S/C12H22.3H2S/c1-8(2)10-6-5-9-7-11(10)12(9,3)4;;;/h8-11H,5-7H2,1-4H3;3*1H2/t9-,10+,11-;;;/m0.../s1.
What are the key properties of (1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane?
(1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane has a molecular weight of 268.56 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane is sourced from PubChem (CID 157194003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).