(4S,6S)-2,4,6-trimethylnonane-4-thiol

C12H26S — CID 92951034

IUPAC(4S,6S)-2,4,6-trimethylnonane-4-thiol
SMILESCCC[C@H](C)C[C@@](C)(S)CC(C)C
InChIInChI=1S/C12H26S/c1-6-7-11(4)9-12(5,13)8-10(2)3/h10-11,13H,6-9H2,1-5H3/t11-,12-/m0/s1
InChIKeyUHWKUFSXTLGDBC-RYUDHWBXSA-N
MW202.41 g/mol
LogP4.55
Rot. Bonds6

About (4S,6S)-2,4,6-trimethylnonane-4-thiol

(4S,6S)-2,4,6-trimethylnonane-4-thiol (PubChem CID 92951034) has the molecular formula C12H26S and a molecular weight of 202.41 g/mol. Its IUPAC name is (4S,6S)-2,4,6-trimethylnonane-4-thiol.

Molecular Properties

Compound Name(4S,6S)-2,4,6-trimethylnonane-4-thiol
PubChem CID92951034
Molecular FormulaC12H26S
Molecular Weight202.41 g/mol
Exact Mass202.18
IUPAC Name(4S,6S)-2,4,6-trimethylnonane-4-thiol
SMILESCCC[C@H](C)C[C@@](C)(S)CC(C)C
InChIInChI=1S/C12H26S/c1-6-7-11(4)9-12(5,13)8-10(2)3/h10-11,13H,6-9H2,1-5H3/t11-,12-/m0/s1
InChIKeyUHWKUFSXTLGDBC-RYUDHWBXSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.41
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-trimethyl-4-propan-2-ylnonane
CID 90931226
ethane;(5R)-3,3,5-trimethyloctane
CID 143538899
1,1,1-trichloro-3-methylhexane
CID 23264412
1-chloro-2,2,4-trimethylheptane
CID 66059738
1-bromo-2-(bromomethyl)-2,4-dimethylheptane
CID 79453962
4-methylheptane
CID 91413347
4-methylheptane
CID 11512
4,4-dimethylheptane;methane;4-methylheptane
CID 159758574
2,2,4,4,6-pentamethylnonanoic acid
CID 143847726
3,6,6,8-tetramethylundecane
CID 90718379
(3-ethyl-2,2,5-trimethyloctan-3-yl)phosphane
CID 143524876
N,2,3,3,5-pentamethyloctan-2-amine
CID 126735741

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-2,4,6-trimethylnonane-4-thiol?
The IUPAC name of (4S,6S)-2,4,6-trimethylnonane-4-thiol (CID 92951034) is (4S,6S)-2,4,6-trimethylnonane-4-thiol.
What is the SMILES notation for (4S,6S)-2,4,6-trimethylnonane-4-thiol?
The canonical SMILES for (4S,6S)-2,4,6-trimethylnonane-4-thiol is CCC[C@H](C)C[C@@](C)(S)CC(C)C.
What is the InChIKey of (4S,6S)-2,4,6-trimethylnonane-4-thiol?
The InChIKey is UHWKUFSXTLGDBC-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H26S/c1-6-7-11(4)9-12(5,13)8-10(2)3/h10-11,13H,6-9H2,1-5H3/t11-,12-/m0/s1.
What are the key properties of (4S,6S)-2,4,6-trimethylnonane-4-thiol?
(4S,6S)-2,4,6-trimethylnonane-4-thiol has a molecular weight of 202.41 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-2,4,6-trimethylnonane-4-thiol is sourced from PubChem (CID 92951034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).