(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane

C16H34S — CID 92525109

IUPAC(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
SMILESCCCC[C@@H](CC)CSC[C@@H](CC)CCCC
InChIInChI=1S/C16H34S/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3/t15-,16+
InChIKeyUGASTCGQAJBUOO-IYBDPMFKSA-N
MW258.51 g/mol
LogP6.15
Rot. Bonds12

About (3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane

(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane (PubChem CID 92525109) has the molecular formula C16H34S and a molecular weight of 258.51 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane.

Molecular Properties

Compound Name(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
PubChem CID92525109
Molecular FormulaC16H34S
Molecular Weight258.51 g/mol
Exact Mass258.24
IUPAC Name(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
SMILESCCCC[C@@H](CC)CSC[C@@H](CC)CCCC
InChIInChI=1S/C16H34S/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3/t15-,16+
InChIKeyUGASTCGQAJBUOO-IYBDPMFKSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.51
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane?
The IUPAC name of (3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane (CID 92525109) is (3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane.
What is the SMILES notation for (3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane?
The canonical SMILES for (3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane is CCCC[C@@H](CC)CSC[C@@H](CC)CCCC.
What is the InChIKey of (3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane?
The InChIKey is UGASTCGQAJBUOO-IYBDPMFKSA-N. The full InChI is InChI=1S/C16H34S/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3/t15-,16+.
What are the key properties of (3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane?
(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane has a molecular weight of 258.51 g/mol, XLogP of 6.15, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane is sourced from PubChem (CID 92525109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).