(2S,3S)-3-ethyl-2-methylpent-4-ene-1-sulfinic acid

C8H16O2S — CID 161372702

IUPAC(2S,3S)-3-ethyl-2-methylpent-4-ene-1-sulfinic acid
SMILESC=C[C@H](CC)[C@H](C)CS(=O)O
InChIInChI=1S/C8H16O2S/c1-4-8(5-2)7(3)6-11(9)10/h4,7-8H,1,5-6H2,2-3H3,(H,9,10)/t7-,8-/m1/s1
InChIKeyJZIMJQDGFCSGMX-HTQZYQBOSA-N
MW176.28 g/mol
LogP2.06
Rot. Bonds5

About (2S,3S)-3-ethyl-2-methylpent-4-ene-1-sulfinic acid

(2S,3S)-3-ethyl-2-methylpent-4-ene-1-sulfinic acid (PubChem CID 161372702) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is (2S,3S)-3-ethyl-2-methylpent-4-ene-1-sulfinic acid.

Molecular Properties

Compound Name(2S,3S)-3-ethyl-2-methylpent-4-ene-1-sulfinic acid
PubChem CID161372702
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name(2S,3S)-3-ethyl-2-methylpent-4-ene-1-sulfinic acid
SMILESC=C[C@H](CC)[C@H](C)CS(=O)O
InChIInChI=1S/C8H16O2S/c1-4-8(5-2)7(3)6-11(9)10/h4,7-8H,1,5-6H2,2-3H3,(H,9,10)/t7-,8-/m1/s1
InChIKeyJZIMJQDGFCSGMX-HTQZYQBOSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2,3-dimethylhexa-1,5-diene
CID 54442334
2-[1-[2-[(2,3-dimethyl-4-sulfinobutyl)disulfanyl]ethyldisulfanyl]propan-2-yl]pentane-1-sulfinic acid
CID 174363063
3,4-diethyl-5-methylhex-1-ene
CID 22107333
7-ethenyl-8-methyldecan-4-one
CID 176967408
2-methyl-3-sulfinopropanoic acid
CID 2828757
(2R)-2-methyl-3-sulfinopropanoic acid
CID 7429293
butane-2-sulfinic acid
CID 12672761
4-ethenyl-3,5-dimethylheptane
CID 90755259
3-amino-2-methyl-3-oxopropane-1-sulfinic acid
CID 174845655
(3R,4R,5S)-3,5-dimethylhept-1-en-4-ol
CID 12703990
ethyliodanuidylmethanesulfinic acid
CID 159204523
1-[(3R)-2-ethenyl-3-methylpentyl]-1,2,2-trimethylhydrazine
CID 139366079

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-ethyl-2-methylpent-4-ene-1-sulfinic acid?
The IUPAC name of (2S,3S)-3-ethyl-2-methylpent-4-ene-1-sulfinic acid (CID 161372702) is (2S,3S)-3-ethyl-2-methylpent-4-ene-1-sulfinic acid.
What is the SMILES notation for (2S,3S)-3-ethyl-2-methylpent-4-ene-1-sulfinic acid?
The canonical SMILES for (2S,3S)-3-ethyl-2-methylpent-4-ene-1-sulfinic acid is C=C[C@H](CC)[C@H](C)CS(=O)O.
What is the InChIKey of (2S,3S)-3-ethyl-2-methylpent-4-ene-1-sulfinic acid?
The InChIKey is JZIMJQDGFCSGMX-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H16O2S/c1-4-8(5-2)7(3)6-11(9)10/h4,7-8H,1,5-6H2,2-3H3,(H,9,10)/t7-,8-/m1/s1.
What are the key properties of (2S,3S)-3-ethyl-2-methylpent-4-ene-1-sulfinic acid?
(2S,3S)-3-ethyl-2-methylpent-4-ene-1-sulfinic acid has a molecular weight of 176.28 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-ethyl-2-methylpent-4-ene-1-sulfinic acid is sourced from PubChem (CID 161372702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).