(4R)-3-butylsulfanyl-2,6-dimethylheptan-4-ol

C13H28OS — CID 89367394

IUPAC(4R)-3-butylsulfanyl-2,6-dimethylheptan-4-ol
SMILESCCCCSC(C(C)C)[C@H](O)CC(C)C
InChIInChI=1S/C13H28OS/c1-6-7-8-15-13(11(4)5)12(14)9-10(2)3/h10-14H,6-9H2,1-5H3/t12-,13?/m1/s1
InChIKeyPPFPMVKQAYTPDE-PZORYLMUSA-N
MW232.43 g/mol
LogP3.95
Rot. Bonds8

About (4R)-3-butylsulfanyl-2,6-dimethylheptan-4-ol

(4R)-3-butylsulfanyl-2,6-dimethylheptan-4-ol (PubChem CID 89367394) has the molecular formula C13H28OS and a molecular weight of 232.43 g/mol. Its IUPAC name is (4R)-3-butylsulfanyl-2,6-dimethylheptan-4-ol.

Molecular Properties

Compound Name(4R)-3-butylsulfanyl-2,6-dimethylheptan-4-ol
PubChem CID89367394
Molecular FormulaC13H28OS
Molecular Weight232.43 g/mol
Exact Mass232.19
IUPAC Name(4R)-3-butylsulfanyl-2,6-dimethylheptan-4-ol
SMILESCCCCSC(C(C)C)[C@H](O)CC(C)C
InChIInChI=1S/C13H28OS/c1-6-7-8-15-13(11(4)5)12(14)9-10(2)3/h10-14H,6-9H2,1-5H3/t12-,13?/m1/s1
InChIKeyPPFPMVKQAYTPDE-PZORYLMUSA-N
XLogP3.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butylsulfanyl-1-(1-butylsulfanyl-2-methylpropyl)sulfanyl-2-methylpropane
CID 152715253
2,4-dimethylpentane;pentane
CID 161023213
butane;2,5-dimethylhexan-3-ol;(E)-2,5-dimethylhex-3-ene;propane
CID 157485738
2-methyl-4-propylnonan-5-ol
CID 156689465
1-butan-2-ylsulfanylbutane
CID 525455
(4S)-2-methylnonan-4-ol
CID 86308805
2-methyl-4-(methylamino)nonan-5-ol
CID 58233630
2,4-dimethylpentane;ethane;heptane
CID 153392396
8-methylnonane-3,4,5,6-tetrol
CID 88909679
(2S)-1-(dimethylamino)-4-methylpentane-1,2-diol
CID 166674176
4-amino-2-methylundecan-5-ol
CID 72805371
(4S,5R)-4-amino-2-methyltetradecan-5-ol
CID 118735808

Frequently Asked Questions

What is the IUPAC name of (4R)-3-butylsulfanyl-2,6-dimethylheptan-4-ol?
The IUPAC name of (4R)-3-butylsulfanyl-2,6-dimethylheptan-4-ol (CID 89367394) is (4R)-3-butylsulfanyl-2,6-dimethylheptan-4-ol.
What is the SMILES notation for (4R)-3-butylsulfanyl-2,6-dimethylheptan-4-ol?
The canonical SMILES for (4R)-3-butylsulfanyl-2,6-dimethylheptan-4-ol is CCCCSC(C(C)C)[C@H](O)CC(C)C.
What is the InChIKey of (4R)-3-butylsulfanyl-2,6-dimethylheptan-4-ol?
The InChIKey is PPFPMVKQAYTPDE-PZORYLMUSA-N. The full InChI is InChI=1S/C13H28OS/c1-6-7-8-15-13(11(4)5)12(14)9-10(2)3/h10-14H,6-9H2,1-5H3/t12-,13?/m1/s1.
What are the key properties of (4R)-3-butylsulfanyl-2,6-dimethylheptan-4-ol?
(4R)-3-butylsulfanyl-2,6-dimethylheptan-4-ol has a molecular weight of 232.43 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-butylsulfanyl-2,6-dimethylheptan-4-ol is sourced from PubChem (CID 89367394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).