(2S)-3-hydroxy-2,5-dimethyl-2-(2-phenyl-2-sulfanylethyl)sulfanylhexanamide

C16H25NO2S2 — CID 145385619

IUPAC(2S)-3-hydroxy-2,5-dimethyl-2-(2-phenyl-2-sulfanylethyl)sulfanylhexanamide
SMILESCC(C)CC(O)[C@](C)(SCC(S)c1ccccc1)C(N)=O
InChIInChI=1S/C16H25NO2S2/c1-11(2)9-14(18)16(3,15(17)19)21-10-13(20)12-7-5-4-6-8-12/h4-8,11,13-14,18,20H,9-10H2,1-3H3,(H2,17,19)/t13?,14?,16-/m0/s1
InChIKeyXWRXVSMMMIEOGP-XUJLQICISA-N
MW327.51 g/mol
LogP3.04
Rot. Bonds8

About (2S)-3-hydroxy-2,5-dimethyl-2-(2-phenyl-2-sulfanylethyl)sulfanylhexanamide

(2S)-3-hydroxy-2,5-dimethyl-2-(2-phenyl-2-sulfanylethyl)sulfanylhexanamide (PubChem CID 145385619) has the molecular formula C16H25NO2S2 and a molecular weight of 327.51 g/mol. Its IUPAC name is (2S)-3-hydroxy-2,5-dimethyl-2-(2-phenyl-2-sulfanylethyl)sulfanylhexanamide.

Molecular Properties

Compound Name(2S)-3-hydroxy-2,5-dimethyl-2-(2-phenyl-2-sulfanylethyl)sulfanylhexanamide
PubChem CID145385619
Molecular FormulaC16H25NO2S2
Molecular Weight327.51 g/mol
Exact Mass327.13
IUPAC Name(2S)-3-hydroxy-2,5-dimethyl-2-(2-phenyl-2-sulfanylethyl)sulfanylhexanamide
SMILESCC(C)CC(O)[C@](C)(SCC(S)c1ccccc1)C(N)=O
InChIInChI=1S/C16H25NO2S2/c1-11(2)9-14(18)16(3,15(17)19)21-10-13(20)12-7-5-4-6-8-12/h4-8,11,13-14,18,20H,9-10H2,1-3H3,(H2,17,19)/t13?,14?,16-/m0/s1
InChIKeyXWRXVSMMMIEOGP-XUJLQICISA-N
XLogP3.04
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Butylphenyl)sulfanyl-3-hydroxy-4-methylpentanamide
CID 11842911
5-Benzylsulfanyl-2-(benzylsulfanylmethyl)-4-hydroxy-5-methylhexanamide
CID 19378120
(2S)-2-(1-hydroxy-2-phenylethyl)-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385602
(2R)-2-(1-hydroxy-2-methylpropyl)-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385631
(2R)-2-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]-2-(1-phenyl-2-sulfanylethyl)sulfanylacetamide
CID 145385637
(2R)-2-(1-hydroxy-2-phenylethyl)-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385646
CID 155578759
CID 155578759
8-Benzylsulfanyl-3,3-dihydroxyoctanamide;phenylmethanethiol
CID 155578788
6,8-Bis(benzylsulfanyl)-3-deuterio-3-hydroxyoctanamide
CID 169316134
2-(3-Hydroxy-2-methylpropyl)sulfanyl-2-phenylacetamide
CID 111463895
2-(1-Hydroxypropan-2-ylsulfanyl)-2-phenylacetamide
CID 154749389
CID 155578760
CID 155578760

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2,5-dimethyl-2-(2-phenyl-2-sulfanylethyl)sulfanylhexanamide?
The IUPAC name of (2S)-3-hydroxy-2,5-dimethyl-2-(2-phenyl-2-sulfanylethyl)sulfanylhexanamide (CID 145385619) is (2S)-3-hydroxy-2,5-dimethyl-2-(2-phenyl-2-sulfanylethyl)sulfanylhexanamide.
What is the SMILES notation for (2S)-3-hydroxy-2,5-dimethyl-2-(2-phenyl-2-sulfanylethyl)sulfanylhexanamide?
The canonical SMILES for (2S)-3-hydroxy-2,5-dimethyl-2-(2-phenyl-2-sulfanylethyl)sulfanylhexanamide is CC(C)CC(O)[C@](C)(SCC(S)c1ccccc1)C(N)=O.
What is the InChIKey of (2S)-3-hydroxy-2,5-dimethyl-2-(2-phenyl-2-sulfanylethyl)sulfanylhexanamide?
The InChIKey is XWRXVSMMMIEOGP-XUJLQICISA-N. The full InChI is InChI=1S/C16H25NO2S2/c1-11(2)9-14(18)16(3,15(17)19)21-10-13(20)12-7-5-4-6-8-12/h4-8,11,13-14,18,20H,9-10H2,1-3H3,(H2,17,19)/t13?,14?,16-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2,5-dimethyl-2-(2-phenyl-2-sulfanylethyl)sulfanylhexanamide?
(2S)-3-hydroxy-2,5-dimethyl-2-(2-phenyl-2-sulfanylethyl)sulfanylhexanamide has a molecular weight of 327.51 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2,5-dimethyl-2-(2-phenyl-2-sulfanylethyl)sulfanylhexanamide is sourced from PubChem (CID 145385619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).