(2S)-2-tert-butylthiane

C9H18S — CID 5497081

IUPAC(2S)-2-tert-butylthiane
SMILESCC(C)(C)[C@@H]1CCCCS1
InChIInChI=1S/C9H18S/c1-9(2,3)8-6-4-5-7-10-8/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyJDORVBYBFMDVPB-QMMMGPOBSA-N
MW158.31 g/mol
LogP3.32
Rot. Bonds

About (2S)-2-tert-butylthiane

(2S)-2-tert-butylthiane (PubChem CID 5497081) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is (2S)-2-tert-butylthiane.

Molecular Properties

Compound Name(2S)-2-tert-butylthiane
PubChem CID5497081
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name(2S)-2-tert-butylthiane
SMILESCC(C)(C)[C@@H]1CCCCS1
InChIInChI=1S/C9H18S/c1-9(2,3)8-6-4-5-7-10-8/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyJDORVBYBFMDVPB-QMMMGPOBSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 550293
4-Pentyltetrahydro-2H-thiopyran
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2,4,4-Trimethylthiane
CID 21720055
3,3,5-Trimethylthiane
CID 21720059
3-Pentylthiane
CID 23386516
Tetramethylthiane
CID 54205534
(2S,4R)-2-methyl-4-pentylthiane
CID 66765465
2-s-Butylthiacyclohexane
CID 90863504
(2S)-2-propan-2-ylthiane
CID 5497080
trans-2-Methyl-4-n-pentylthiane
CID 12680844

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butylthiane?
The IUPAC name of (2S)-2-tert-butylthiane (CID 5497081) is (2S)-2-tert-butylthiane.
What is the SMILES notation for (2S)-2-tert-butylthiane?
The canonical SMILES for (2S)-2-tert-butylthiane is CC(C)(C)[C@@H]1CCCCS1.
What is the InChIKey of (2S)-2-tert-butylthiane?
The InChIKey is JDORVBYBFMDVPB-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18S/c1-9(2,3)8-6-4-5-7-10-8/h8H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of (2S)-2-tert-butylthiane?
(2S)-2-tert-butylthiane has a molecular weight of 158.31 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butylthiane is sourced from PubChem (CID 5497081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).