(4S)-4-(hydroxymethyl)-2,2,8-trimethylnonane-3-thione

C13H26OS — CID 153306673

IUPAC(4S)-4-(hydroxymethyl)-2,2,8-trimethylnonane-3-thione
SMILESCC(C)CCC[C@@H](CO)C(=S)C(C)(C)C
InChIInChI=1S/C13H26OS/c1-10(2)7-6-8-11(9-14)12(15)13(3,4)5/h10-11,14H,6-9H2,1-5H3/t11-/m0/s1
InChIKeyOQULAVMKHDWJEO-NSHDSACASA-N
MW230.42 g/mol
LogP3.84
Rot. Bonds6

About (4S)-4-(hydroxymethyl)-2,2,8-trimethylnonane-3-thione

(4S)-4-(hydroxymethyl)-2,2,8-trimethylnonane-3-thione (PubChem CID 153306673) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is (4S)-4-(hydroxymethyl)-2,2,8-trimethylnonane-3-thione.

Molecular Properties

Compound Name(4S)-4-(hydroxymethyl)-2,2,8-trimethylnonane-3-thione
PubChem CID153306673
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC Name(4S)-4-(hydroxymethyl)-2,2,8-trimethylnonane-3-thione
SMILESCC(C)CCC[C@@H](CO)C(=S)C(C)(C)C
InChIInChI=1S/C13H26OS/c1-10(2)7-6-8-11(9-14)12(15)13(3,4)5/h10-11,14H,6-9H2,1-5H3/t11-/m0/s1
InChIKeyOQULAVMKHDWJEO-NSHDSACASA-N
XLogP3.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(hydroxymethyl)-2,2,7-trimethyloctane-3-thione
CID 153306531
(4R)-2,2,4,8-tetramethylnonane-3-thione
CID 153306665
2-(4-methylpentyl)propane-1,3-diol
CID 83169762
(4S)-4-(hydroxymethyl)-2,2,7-trimethyloctan-3-one
CID 153306609
(2R,6R,10R)-2,6,10,14-tetramethylpentadecan-1-ol
CID 170847769
CID 172712223
CID 172712223
15-methyl-3-[12-methyl-4-[8-methyl-4-(4-methylpentyl)nonyl]-8-(4-methylpentyl)tridecyl]-7-[8-methyl-4-(4-methylpentyl)nonyl]-11-(4-methylpentyl)hexadecan-1-ol
CID 139255014
5,9,13,17-tetramethyl-2-(3,7,11,15-tetramethylhexadecyl)octadecan-1-ol
CID 123449915
9-methyl-6-(3-methylbutyl)-2-[7-methyl-4-(3-methylbutyl)octyl]decan-1-ol
CID 101391197
(2S)-6-methyl-2-propan-2-ylheptan-1-ol
CID 167319814
2,6-dimethylheptanethioamide
CID 54021693
2,2-dimethylpropane;2-methylpropan-1-ol
CID 158369394

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(hydroxymethyl)-2,2,8-trimethylnonane-3-thione?
The IUPAC name of (4S)-4-(hydroxymethyl)-2,2,8-trimethylnonane-3-thione (CID 153306673) is (4S)-4-(hydroxymethyl)-2,2,8-trimethylnonane-3-thione.
What is the SMILES notation for (4S)-4-(hydroxymethyl)-2,2,8-trimethylnonane-3-thione?
The canonical SMILES for (4S)-4-(hydroxymethyl)-2,2,8-trimethylnonane-3-thione is CC(C)CCC[C@@H](CO)C(=S)C(C)(C)C.
What is the InChIKey of (4S)-4-(hydroxymethyl)-2,2,8-trimethylnonane-3-thione?
The InChIKey is OQULAVMKHDWJEO-NSHDSACASA-N. The full InChI is InChI=1S/C13H26OS/c1-10(2)7-6-8-11(9-14)12(15)13(3,4)5/h10-11,14H,6-9H2,1-5H3/t11-/m0/s1.
What are the key properties of (4S)-4-(hydroxymethyl)-2,2,8-trimethylnonane-3-thione?
(4S)-4-(hydroxymethyl)-2,2,8-trimethylnonane-3-thione has a molecular weight of 230.42 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(hydroxymethyl)-2,2,8-trimethylnonane-3-thione is sourced from PubChem (CID 153306673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).