2,2-bis(sulfanyl)acetic acid;6-methylheptyl(dioctyl)stannane

C26H56O2S2Sn — CID 174712693

IUPAC2,2-bis(sulfanyl)acetic acid;6-methylheptyl(dioctyl)stannane
SMILESCCCCCCCC[SnH](CCCCCCCC)CCCCCC(C)C.O=C(O)C(S)S
InChIInChI=1S/3C8H17.C2H4O2S2.Sn.H/c1-4-5-6-7-8(2)3;2*1-3-5-7-8-6-4-2;3-1(4)2(5)6;;/h8H,1,4-7H2,2-3H3;2*1,3-8H2,2H3;2,5-6H,(H,3,4);;
InChIKeyDLSGJBKHDLPXDR-UHFFFAOYSA-N
MW583.58 g/mol
LogP9.41
Rot. Bonds21

About 2,2-bis(sulfanyl)acetic acid;6-methylheptyl(dioctyl)stannane

2,2-bis(sulfanyl)acetic acid;6-methylheptyl(dioctyl)stannane (PubChem CID 174712693) has the molecular formula C26H56O2S2Sn and a molecular weight of 583.58 g/mol. Its IUPAC name is 2,2-bis(sulfanyl)acetic acid;6-methylheptyl(dioctyl)stannane.

Molecular Properties

Compound Name2,2-bis(sulfanyl)acetic acid;6-methylheptyl(dioctyl)stannane
PubChem CID174712693
Molecular FormulaC26H56O2S2Sn
Molecular Weight583.58 g/mol
Exact Mass584.27
IUPAC Name2,2-bis(sulfanyl)acetic acid;6-methylheptyl(dioctyl)stannane
SMILESCCCCCCCC[SnH](CCCCCCCC)CCCCCC(C)C.O=C(O)C(S)S
InChIInChI=1S/3C8H17.C2H4O2S2.Sn.H/c1-4-5-6-7-8(2)3;2*1-3-5-7-8-6-4-2;3-1(4)2(5)6;;/h8H,1,4-7H2,2-3H3;2*1,3-8H2,2H3;2,5-6H,(H,3,4);;
InChIKeyDLSGJBKHDLPXDR-UHFFFAOYSA-N
XLogP9.41
TPSA37.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.58
LogP ≤ 59.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-dioctylstannyl-2-sulfanylacetic acid;2-methylheptane
CID 174796111
35-methylhexatriacontan-18-one
CID 154265958
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859
2-methylnonadecane;propan-2-one
CID 141405407
2-methyloctane;molecular hydrogen;nonane;nonan-5-one;hydrate
CID 158949814
dioctyltin;8-methyl-2-sulfanylnonanoic acid
CID 161418143
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
2-butyl-18-methylnonadecanoic acid
CID 22376972
7-methyloctanoic acid;nonanoic acid
CID 159973040
16-methylheptadecanoic acid;bis(octadecanoic acid)
CID 160563934
2-methyloctacosane
CID 519147

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(sulfanyl)acetic acid;6-methylheptyl(dioctyl)stannane?
The IUPAC name of 2,2-bis(sulfanyl)acetic acid;6-methylheptyl(dioctyl)stannane (CID 174712693) is 2,2-bis(sulfanyl)acetic acid;6-methylheptyl(dioctyl)stannane.
What is the SMILES notation for 2,2-bis(sulfanyl)acetic acid;6-methylheptyl(dioctyl)stannane?
The canonical SMILES for 2,2-bis(sulfanyl)acetic acid;6-methylheptyl(dioctyl)stannane is CCCCCCCC[SnH](CCCCCCCC)CCCCCC(C)C.O=C(O)C(S)S.
What is the InChIKey of 2,2-bis(sulfanyl)acetic acid;6-methylheptyl(dioctyl)stannane?
The InChIKey is DLSGJBKHDLPXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H17.C2H4O2S2.Sn.H/c1-4-5-6-7-8(2)3;2*1-3-5-7-8-6-4-2;3-1(4)2(5)6;;/h8H,1,4-7H2,2-3H3;2*1,3-8H2,2H3;2,5-6H,(H,3,4);;.
What are the key properties of 2,2-bis(sulfanyl)acetic acid;6-methylheptyl(dioctyl)stannane?
2,2-bis(sulfanyl)acetic acid;6-methylheptyl(dioctyl)stannane has a molecular weight of 583.58 g/mol, XLogP of 9.41, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(sulfanyl)acetic acid;6-methylheptyl(dioctyl)stannane is sourced from PubChem (CID 174712693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).